N,2,5,7-tetramethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 540543
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(c(nn1c(cc(n2)C)C)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H22N6O/c1-14-12-15(2)27-20(23-14)19(16(3)24-27)21(28)25(4)13-17-6-8-18(9-7-17)26-11-5-10-22-26/h5-12H,13H2,1-4H3
• InChIKey: ZQFBSIOUZLTPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5,7-tetramethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,2,5,7-tetramethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,2,5,7-tetramethyl-N-[4-(1H-pyrazol-1-yl)benzyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.223449
• LogD (pH = 7.4): 2.223557
• Log P: 2.2235584
• 摩尔折射率: 119.9524 cm^3
• 极化性: 40.86612 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.63
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4